(1R,2R,4S,4aR,6aS,6bR,8aR,10R,12aR,12bR,14bS)-4,10-dihydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

• ChemBase ID: 305585
• Molecular Formular: C30H48O4
• Molecular Mass: 472.69972
• Monoisotopic Mass: 472.35526002
• SMILES: C1[C@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@](CC2)(C)[C@H](C[C@H]([C@@H]1C)C(=O)O)O)C)C)C)(C)C)O
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](O)[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C
• InChI: InChI=1S/C30H48O4/c1-17-18(25(33)34)16-23(32)28(5)14-15-29(6)19(24(17)28)8-9-21-27(4)12-11-22(31)26(2,3)20(27)10-13-30(21,29)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22+,23-,24-,27-,28-,29+,30+/m0/s1
• InChIKey: IWVWTVWLRSUYNC-BDQDAIHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4S,4aR,6aS,6bR,8aR,10R,12aR,12bR,14bS)-4,10-dihydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid
• IUPAC Traditional name: (1R,2R,4S,4aR,6aS,6bR,8aR,10R,12aR,12bR,14bS)-4,10-dihydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-2-carboxylic acid
• Synonyms: Triptocallic acid A

Database IDs

• CAS Number: 190906-61-7

CALCULATED PROPERTIES

• Acid pKa: 4.5543675
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.1038976
• LogD (pH = 7.4): 2.3305147
• Log P: 5.095027
• Molar Refractivity: 135.1876 cm^3
• Polarizability: 53.8447 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder